(3aR,4aS,8aR,9aR)-3-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 203718
• 分子式: C26H34ClNO3
• 平均质量: 444.00606
• 单一同位素质量: 443.22272163
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)(O)c1ccc(cc1)Cl)C[C@@H]1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C26H34ClNO3/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)31-23)16-28-12-10-26(30,11-13-28)18-5-7-19(27)8-6-18/h5-8,20-23,30H,1,3-4,9-16H2,2H3/t20-,21?,22+,23-,25-/m1/s1
• InChIKey: WXTDWTMLFMQYPE-VEBXRMAPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aS,8aR,9aR)-3-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,4aS,8aR,9aR)-3-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164259628
• PubChem CID: 16400888

理论计算性质

• Acid pKa: 13.964865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0815527
• LogD (pH = 7.4): 2.7288618
• Log P: 4.214642
• 摩尔折射率: 122.9268 cm^3
• 极化性: 48.769787 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds